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Y2Th(H4Au)3

Alexandria ALEX

Alex-ID: agm006649745 · Space group: P1 (#1)

Basic Information

Formula
Y2Th(H4Au)3
Alex-ID
agm006649745
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.87
ų
Cell a
6.2950
Å
Cell b
6.3042
Å
Cell c
6.3097
Å
α angle
61.22
°
β angle
76.97
°
γ angle
72.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th(H4Au)3
Y
2.00 · 11.1%
Th
1.00 · 5.6%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-75.0286
eV
Raw total energy
-75.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_701_spg1

Decomposition

YH3 Th4H15 Th14Au51 H6Au

Computed at

2025-05-26 18:05:40

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006649745).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006649745
data_agm006649745
_cell_length_a     6.29499
_cell_length_b     6.30423
_cell_length_c     6.30966
_cell_angle_alpha  61.22227
_cell_angle_beta   76.97321
_cell_angle_gamma  72.02477
_cell_volume       207.87259
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.33401 0.54409 0.84207 1.00000
  Y2 Y 0.68951 0.48414 0.29381 1.00000
  Th1 Th 0.92261 0.09247 0.91379 1.00000
  H1 H 0.64153 0.88559 0.06250 1.00000
  H2 H 0.17237 0.37466 0.70532 1.00000
  H3 H 0.94991 0.74103 0.82535 1.00000
  H4 H 0.68058 0.44839 0.96049 1.00000
  H5 H 0.52681 0.74238 0.48907 1.00000
  H6 H 0.39987 0.35970 0.25211 1.00000
  H7 H 0.17218 0.21013 0.05548 1.00000
  H8 H 0.01537 0.65005 0.12386 1.00000
  H9 H 0.75035 0.10793 0.28494 1.00000
  H10 H 0.25978 0.90460 0.81252 1.00000
  H11 H 0.61004 0.31835 0.69442 1.00000
  H12 H 0.96742 0.27661 0.50670 1.00000
  Au1 Au 0.89382 0.89548 0.53085 1.00000
  Au2 Au 0.34743 0.95392 0.25857 1.00000
  Au3 Au 0.16642 0.51046 0.38814 1.00000
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